GENERAL INFO

Title: 000243361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -620.119911308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0521 -0.9125 1.4349 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6860 -86.7307 -88.5986 -1.5266 7.5753 3.4086

JOB |

Energies

Energy Value Units
SCF Done: -620.119869031 Eh
Zero-point correction 0.318534 Eh
Thermal correction to Energy 0.333896 Eh
Thermal correction to Enthalpy 0.334840 Eh
Thermal correction to Gibbs Free Energy 0.275407 Eh
Sum of electronic and zero-point Energies -619.801335 Eh
Sum of electronic and thermal Energies -619.785973 Eh
Sum of electronic and thermal Enthalpies -619.785029 Eh
Sum of electronic and thermal Free Energies -619.844462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2020 -0.3621 -1.5568 1.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9373 -85.6581 -89.6030 0.0565 8.3131 -0.8747

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